(2R,6R)-4-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 348408
• 分子式: C17H16ClN3O4
• 平均质量: 361.77964
• 单一同位素质量: 361.08293369
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(cn(n3)C)Cl)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: Cn1cc(c(n1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)Cl
• InChI: InChI=1S/C17H16ClN3O4/c1-20-7-12(18)14(19-20)15(22)21-6-11-10-4-2-3-5-13(10)25-9-17(11,8-21)16(23)24/h2-5,7,11H,6,8-9H2,1H3,(H,23,24)/t11-,17-/m1/s1
• InChIKey: YHZZAPYVNOZEJK-PIGZYNQJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-(4-chloro-1-methylpyrazole-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6657119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2235837
• LogD (pH = 7.4): -1.7106047
• Log P: 1.6083685
• 摩尔折射率: 100.9371 cm^3
• 极化性: 34.168068 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.05
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 2